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NpTa3N4

Alexandria ALEX

Alex-ID: agm017686727 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
NpTa3N4
Alex-ID
agm017686727
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
183.45
ų
Cell a
4.5121
Å
Cell b
4.5266
Å
Cell c
8.9818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTa3N4
Np
2.00 · 12.5%
Ta
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-179.6621
eV
Raw total energy
-179.6621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
13.3275
Total magnetisation
2.9379
μB

Additional Information

Prototype ID

AB3C4_283_spg139

Decomposition

Np5TaN6 TaN

Computed at

2024-10-14 22:27:12.022425

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017686727).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm017686727
data_agm017686727
_cell_length_a     4.51208
_cell_length_b     4.52657
_cell_length_c     8.98183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.44727
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.00000 0.75478 0.50000 1.00000
  Np2 Np 0.50000 0.24522 0.00000 1.00000
  Ta1 Ta 0.50000 0.25851 0.50000 1.00000
  Ta2 Ta 0.00000 0.26285 0.75007 1.00000
  Ta3 Ta 0.50000 0.73715 0.74993 1.00000
  Ta4 Ta 0.00000 0.74149 0.00000 1.00000
  Ta5 Ta 0.50000 0.73715 0.25007 1.00000
  Ta6 Ta 0.00000 0.26285 0.24993 1.00000
  N1 N 0.00000 0.25428 0.50000 1.00000
  N2 N 0.50000 0.76060 0.50000 1.00000
  N3 N 0.00000 0.76188 0.75700 1.00000
  N4 N 0.50000 0.23812 0.74300 1.00000
  N5 N 0.00000 0.23940 0.00000 1.00000
  N6 N 0.50000 0.74572 0.00000 1.00000
  N7 N 0.50000 0.23812 0.25700 1.00000
  N8 N 0.00000 0.76188 0.24300 1.00000
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